3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one

C23H23F3N2O2 — CID 93015660

About 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one

3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 93015660) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 93015660
• Molecular Formula: C23H23F3N2O2
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.17
• IUPAC Name: 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1
• InChI: InChI=1S/C23H23F3N2O2/c1-14(2)12-21(29)28-11-3-4-19(28)22-27-18-13-16(7-10-20(18)30-22)15-5-8-17(9-6-15)23(24,25)26/h5-10,13-14,19H,3-4,11-12H2,1-2H3/t19-/m0/s1
• InChIKey: DOHLQFBHJURMEO-IBGZPJMESA-N
• XLogP: 6.22
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 93015660) is 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1.

What is the InChIKey of 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is DOHLQFBHJURMEO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-14(2)12-21(29)28-11-3-4-19(28)22-27-18-13-16(7-10-20(18)30-22)15-5-8-17(9-6-15)23(24,25)26/h5-10,13-14,19H,3-4,11-12H2,1-2H3/t19-/m0/s1.

What are the key properties of 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one?

3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 416.44 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 93015660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).